CID 10464870

6,7-dihydro-6-mercapto-5h-pyrazolo[1,2-a][1,2,4]triazolium chloride

Structural Information

Molecular Formula
C5H8N3S
SMILES
C1C(C[N+]2=CN=CN21)S
InChI
InChI=1S/C5H7N3S/c9-5-1-7-3-6-4-8(7)2-5/h3-5H,1-2H2/p+1
InChIKey
RBNSJLTVHKFIBL-UHFFFAOYSA-O
Compound name
6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

142.0439 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.05118 124.6
[M+Na]+ 165.03312 135.9
[M-H]- 141.03662 126.6
[M+NH4]+ 160.07772 147.7
[M+K]+ 181.00706 129.5
[M+H-H2O]+ 125.04116 121.3
[M+HCOO]- 187.04210 141.6
[M+CH3COO]- 201.05775 164.6
[M+Na-2H]- 163.01857 130.0
[M]+ 142.04335 125.2
[M]- 142.04445 125.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe